2-chloro-6-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-7H-purine

C8H6ClN7S — CID 104787572

IUPAC2-chloro-6-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-7H-purine
SMILESCn1ncnc1Sc1nc(Cl)nc2nc[nH]c12
InChIInChI=1S/C8H6ClN7S/c1-16-8(12-3-13-16)17-6-4-5(11-2-10-4)14-7(9)15-6/h2-3H,1H3,(H,10,11,14,15)
InChIKeyAKMPQCZZXZLKFM-UHFFFAOYSA-N
MW267.70 g/mol
LogP1.29
Rot. Bonds2

About 2-chloro-6-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-7H-purine

2-chloro-6-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-7H-purine (PubChem CID 104787572) has the molecular formula C8H6ClN7S and a molecular weight of 267.70 g/mol. Its IUPAC name is 2-chloro-6-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-7H-purine.

Molecular Properties

Compound Name2-chloro-6-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-7H-purine
PubChem CID104787572
Molecular FormulaC8H6ClN7S
Molecular Weight267.70 g/mol
Exact Mass267.01
IUPAC Name2-chloro-6-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-7H-purine
SMILESCn1ncnc1Sc1nc(Cl)nc2nc[nH]c12
InChIInChI=1S/C8H6ClN7S/c1-16-8(12-3-13-16)17-6-4-5(11-2-10-4)14-7(9)15-6/h2-3H,1H3,(H,10,11,14,15)
InChIKeyAKMPQCZZXZLKFM-UHFFFAOYSA-N
XLogP1.29
TPSA85.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.70
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

6-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-propyl-7H-purin-2-amine
CID 114788474
3-[(2-chloro-7H-purin-6-yl)sulfanyl]-4-methyl-1H-1,2,4-triazol-5-one
CID 113453147
2-[(2-chloro-7H-purin-6-yl)sulfanyl]-4-methyl-1,3-thiazole
CID 104787517
2-chloro-3-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]pyrazine
CID 104603377
2-[(2-chloro-7H-purin-6-yl)sulfanyl]-5-methylsulfanyl-1,3,4-thiadiazole
CID 104787570
5-[(2-chloro-7H-purin-6-yl)sulfanyl]-N,N-dimethyl-1,3,4-thiadiazol-2-amine
CID 104787555
4-chloro-6-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-1,3,5-triazin-2-amine
CID 104604953
2-chloro-6-pentylsulfanyl-7H-purine
CID 107751100
2-chloro-6-(3-methylbutylsulfanyl)-7H-purine
CID 107751341
2,6-dichloro-7H-purine
CID 10750289
4-chloro-5-methyl-6-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]pyrimidine
CID 104603371
2-chloro-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]pyrimidine
CID 104603418

Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-7H-purine?
The IUPAC name of 2-chloro-6-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-7H-purine (CID 104787572) is 2-chloro-6-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-7H-purine.
What is the SMILES notation for 2-chloro-6-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-7H-purine?
The canonical SMILES for 2-chloro-6-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-7H-purine is Cn1ncnc1Sc1nc(Cl)nc2nc[nH]c12.
What is the InChIKey of 2-chloro-6-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-7H-purine?
The InChIKey is AKMPQCZZXZLKFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6ClN7S/c1-16-8(12-3-13-16)17-6-4-5(11-2-10-4)14-7(9)15-6/h2-3H,1H3,(H,10,11,14,15).
What are the key properties of 2-chloro-6-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-7H-purine?
2-chloro-6-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-7H-purine has a molecular weight of 267.70 g/mol, XLogP of 1.29, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-7H-purine is sourced from PubChem (CID 104787572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).